(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C28H41F3N4O4 — CID 78319357

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCN(Cc1cc(F)c(F)cc1F)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)C1
InChIInChI=1S/C28H41F3N4O4/c1-28(2,3)25(32-26(37)20(15-35(39)17-36)11-18-7-5-6-8-18)27(38)34-10-9-21(16-34)33(4)14-19-12-23(30)24(31)13-22(19)29/h12-13,17-18,20-21,25,39H,5-11,14-16H2,1-4H3,(H,32,37)/t20-,21-,25-/m1/s1
InChIKeyUGJCMEIPVXZJEY-DNRQZRRGSA-N
MW554.65 g/mol
LogP3.71
Rot. Bonds11

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 78319357) has the molecular formula C28H41F3N4O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID78319357
Molecular FormulaC28H41F3N4O4
Molecular Weight554.65 g/mol
Exact Mass554.31
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCN(Cc1cc(F)c(F)cc1F)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)C1
InChIInChI=1S/C28H41F3N4O4/c1-28(2,3)25(32-26(37)20(15-35(39)17-36)11-18-7-5-6-8-18)27(38)34-10-9-21(16-34)33(4)14-19-12-23(30)24(31)13-22(19)29/h12-13,17-18,20-21,25,39H,5-11,14-16H2,1-4H3,(H,32,37)/t20-,21-,25-/m1/s1
InChIKeyUGJCMEIPVXZJEY-DNRQZRRGSA-N
XLogP3.71
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 78319357) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is CN(Cc1cc(F)c(F)cc1F)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](CC2CCCC2)CN(O)C=O)C(C)(C)C)C1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is UGJCMEIPVXZJEY-DNRQZRRGSA-N. The full InChI is InChI=1S/C28H41F3N4O4/c1-28(2,3)25(32-26(37)20(15-35(39)17-36)11-18-7-5-6-8-18)27(38)34-10-9-21(16-34)33(4)14-19-12-23(30)24(31)13-22(19)29/h12-13,17-18,20-21,25,39H,5-11,14-16H2,1-4H3,(H,32,37)/t20-,21-,25-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 554.65 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-[(3R)-3-[methyl-[(2,4,5-trifluorophenyl)methyl]amino]pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 78319357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).